ISDA: 9QDY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I6B

IUPAC Name: ~{N}-[3-fluoranyl-5-(5-methylfuran-2-yl)phenyl]-4-methyl-piperidine-1-carboximidamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: N=C(Nc1cccc(-c2ccco2)c1)N1CCCCC1

InChI: InChI=1S/C16H19N3O/c17-16(19-9-2-1-3-10-19)18-14-7-4-6-13(12-14)15-8-5-11-20-15/h4-8,11-12H,1-3,9-10H2,(H2,17,18)

InChI Key: NGPKUQAAWHSHKJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H22 F N3 O

Molecular weight: 315.385

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[3-fluoranyl-5-(5-methylfuran-2-yl)phenyl]-4-methyl-piperidine-1-carboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H22FN3O/c1-12-5-7-22(8-6-12)18(20)21-16-10-14(9-15(19)11-16)17-4-3-13(2)23-17/h3-4,9-12H,5-8H2,1-2H3,(H2,20,21)
InChIKey	InChI	1.06	IUYWNOVDYFRGTC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1CCN(CC1)C(=N)Nc2cc(F)cc(c2)c3oc(C)cc3
SMILES	CACTVS	3.385	CC1CCN(CC1)C(=N)Nc2cc(F)cc(c2)c3oc(C)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(\Nc1cc(cc(c1)F)c2ccc(o2)C)/N3CCC(CC3)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(o1)c2cc(cc(c2)F)NC(=N)N3CCC(CC3)C